Geometry & MOs

Info

ID:

231420

PubChem CID:

87573663

Reduced:

NSO9C34H45 (1)

Stoich.:

ABC9D34E45 (1)

Weight, g/mol:

643.281503

ΔHf, kcal/mol:

-295.85

Dipole, Da:

4.59

IP(EA), eV:

 -7.9(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzenesulfonate;tert-butyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-isoquinolin-2-ium-1-yl]propanoate

Drug info:

PubChemData

Smile

CC(C(=O)OC(C)(C)C)[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-]

DOS

IR

Vibrations